(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)-2-(19-hydroxynonadecyl)oxane-2,4,5-triol

C25H51NO6 — CID 141228102

IUPAC(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)-2-(19-hydroxynonadecyl)oxane-2,4,5-triol
SMILESN[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1(O)CCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C25H51NO6/c26-24-23(30)22(29)21(20-28)32-25(24,31)18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-27/h21-24,27-31H,1-20,26H2/t21-,22-,23+,24-,25?/m1/s1
InChIKeyBPAXQHHDMNHXQK-BIFUOPDKSA-N
MW461.68 g/mol
LogP3.13
Rot. Bonds20

About (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)-2-(19-hydroxynonadecyl)oxane-2,4,5-triol

(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)-2-(19-hydroxynonadecyl)oxane-2,4,5-triol (PubChem CID 141228102) has the molecular formula C25H51NO6 and a molecular weight of 461.68 g/mol. Its IUPAC name is (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)-2-(19-hydroxynonadecyl)oxane-2,4,5-triol.

Molecular Properties

Compound Name(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)-2-(19-hydroxynonadecyl)oxane-2,4,5-triol
PubChem CID141228102
Molecular FormulaC25H51NO6
Molecular Weight461.68 g/mol
Exact Mass461.37
IUPAC Name(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)-2-(19-hydroxynonadecyl)oxane-2,4,5-triol
SMILESN[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1(O)CCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C25H51NO6/c26-24-23(30)22(29)21(20-28)32-25(24,31)18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-27/h21-24,27-31H,1-20,26H2/t21-,22-,23+,24-,25?/m1/s1
InChIKeyBPAXQHHDMNHXQK-BIFUOPDKSA-N
XLogP3.13
TPSA136.40 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.68
LogP ≤ 53.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)-2-[(Z)-octadec-9-enyl]oxane-2,4,5-triol
CID 70149269
(3R,4S,5S,6R)-6-(hydroxymethyl)-2-nonyloxane-2,3,4,5-tetrol
CID 141242190
(2S,3R,4R,5S,6R)-3-amino-2-benzyl-6-(hydroxymethyl)oxane-2,4,5-triol
CID 140974185
(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)-2-silyloxane-2,4,5-triol
CID 154185512
(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)-2-methyloxane-2,4,5-triol;azane
CID 172738013
(2S,3R,4S,5S,6R)-2-butyl-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 152616665
(4R,5S)-2,6-bis(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 46782101
(2S,3S,4S,5S,6S)-2,6-bis(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 71720259
sodium;hydride;(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-2-(2-phosphanylethyl)oxane-2,3,4,5-tetrol
CID 175032587
N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-2-pentyloxan-3-yl]acetamide
CID 150363808
2-heptyl-6-(hydroxymethyl)-5-sulfanyloxane-2,3,4-triol
CID 91406796
1-[(3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,2-dimethylpropan-1-one
CID 141416489

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)-2-(19-hydroxynonadecyl)oxane-2,4,5-triol?
The IUPAC name of (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)-2-(19-hydroxynonadecyl)oxane-2,4,5-triol (CID 141228102) is (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)-2-(19-hydroxynonadecyl)oxane-2,4,5-triol.
What is the SMILES notation for (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)-2-(19-hydroxynonadecyl)oxane-2,4,5-triol?
The canonical SMILES for (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)-2-(19-hydroxynonadecyl)oxane-2,4,5-triol is N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1(O)CCCCCCCCCCCCCCCCCCCO.
What is the InChIKey of (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)-2-(19-hydroxynonadecyl)oxane-2,4,5-triol?
The InChIKey is BPAXQHHDMNHXQK-BIFUOPDKSA-N. The full InChI is InChI=1S/C25H51NO6/c26-24-23(30)22(29)21(20-28)32-25(24,31)18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-27/h21-24,27-31H,1-20,26H2/t21-,22-,23+,24-,25?/m1/s1.
What are the key properties of (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)-2-(19-hydroxynonadecyl)oxane-2,4,5-triol?
(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)-2-(19-hydroxynonadecyl)oxane-2,4,5-triol has a molecular weight of 461.68 g/mol, XLogP of 3.13, 20 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)-2-(19-hydroxynonadecyl)oxane-2,4,5-triol is sourced from PubChem (CID 141228102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).